• 文献标题:   Tight-binding model for opto-electronic properties of penta-graphene nanostructures
  • 文献类型:   Article
  • 作  者:   BRAVO S, CORREA J, CHICO L, PACHECO M
  • 作者关键词:  
  • 出版物名称:   SCIENTIFIC REPORTS
  • ISSN:   2045-2322
  • 通讯作者地址:   Univ Tecn Federico Santa Maria
  • 被引频次:   3
  • DOI:   10.1038/s41598-018-29288-8
  • 出版年:   2018

▎ 摘  要

We present a tight-binding parametrization for penta-graphene that correctly describes its electronic band structure and linear optical response. The set of parameters is validated by comparing to ab-initio density functional theory calculations for single-layer penta-graphene, showing a very good global agreement. We apply this parameterization to penta-graphene nanoribbons, achieving an adequate description of quantum-size effects. Additionally, a symmetry-based analysis of the energy band structure and the optical transitions involved in the absorption spectra is introduced, allowing for the interpretation of the optoelectronic features of these systems.